## error in gw

**Moderators:** maryam.azizi, bruneval

### error in gw

Dear Abiniters,

I want to calculate the band gap with GW approximation (first part of lesson

one ) for a nonsymmorphic material whit space group 206 .

The question is : when i get symmorphic=0 i will face with error in log file:

( Simple Lattice Grid

symkpt : found identity, with number 1

inread : ERROR -

Attempted to read ndig= 10 integer digits,

from string(1:ndig)= OPTDRIVER2, to initialize an integer variable

inread : WARNING -

Note that this string contains the letter O.

It is likely that this letter should be replaced by the number 0.

inarray : ERROR -

It occurred reading data for keyword " ISTWFK1

",

looking for 12 array elements.

There is a problem with the input file : maybe

a disagreement between the declared dimension of the array,

and the number of data actually provided.

Action : correct your input file !

leave_new : decision taken to exit ...1).

-and when symmorphic=1 : ( chkinp: Checking input parameters for consistency,

jdtset= 1.

chkinp : ERROR -

When kssform==1 or 2, one cannot use pseudopotentials with

more than one projector per angular momentum channel.

Note that the ABINIT Troullier-Martins psps (pspcod=6),

are suitable for use with kssform==1 or 2.

Action : change kssform, nbandkss, or the problematic pseudopotential.

chkinp: ERROR -

When nbandkss/=0, all the components of tnons must be zero.

However, for the symmetry operation number 3, tnons = 0.5000 0.0000

0.5000.

Action : use the symmetry finder (nsym=0) with symmorphi==0.

leave_new : decision taken to exit ...1).

My Dear Abiniters ,please help me .

I am wating to hear you as soon as possible.

tank you

asadi.

I want to calculate the band gap with GW approximation (first part of lesson

one ) for a nonsymmorphic material whit space group 206 .

The question is : when i get symmorphic=0 i will face with error in log file:

( Simple Lattice Grid

symkpt : found identity, with number 1

inread : ERROR -

Attempted to read ndig= 10 integer digits,

from string(1:ndig)= OPTDRIVER2, to initialize an integer variable

inread : WARNING -

Note that this string contains the letter O.

It is likely that this letter should be replaced by the number 0.

inarray : ERROR -

It occurred reading data for keyword " ISTWFK1

",

looking for 12 array elements.

There is a problem with the input file : maybe

a disagreement between the declared dimension of the array,

and the number of data actually provided.

Action : correct your input file !

leave_new : decision taken to exit ...1).

-and when symmorphic=1 : ( chkinp: Checking input parameters for consistency,

jdtset= 1.

chkinp : ERROR -

When kssform==1 or 2, one cannot use pseudopotentials with

more than one projector per angular momentum channel.

Note that the ABINIT Troullier-Martins psps (pspcod=6),

are suitable for use with kssform==1 or 2.

Action : change kssform, nbandkss, or the problematic pseudopotential.

chkinp: ERROR -

When nbandkss/=0, all the components of tnons must be zero.

However, for the symmetry operation number 3, tnons = 0.5000 0.0000

0.5000.

Action : use the symmetry finder (nsym=0) with symmorphi==0.

leave_new : decision taken to exit ...1).

My Dear Abiniters ,please help me .

I am wating to hear you as soon as possible.

tank you

asadi.

### Re: error in gw

Hi,

There must be a typographical error in your input file.

Could you post it ?

X.

There must be a typographical error in your input file.

Could you post it ?

X.

### Re: error in gw

Dear gonze,

Hi, Thank you for your reply. the input file is:

--------------------------------------------------------------------------------------------------------------------------

ndtset 3

# Definition of parameters for the calculation of the KSS file

nbandkss1 -1 # Number of bands in KSS file (-1 means the maximum possible)

nband1 100 # Number of (occ and empty) bands to be computed

istwfk1 10*1

# Calculation of the screening (epsilon^-1 matrix)

optdriver2 3 # Screening calculation

getkss2 -1 # Obtain KSS file from previous dataset

nband2 150 # Bands to be used in the screening calculation

ecutwfn2 5 # Cut-off energy of the planewave set to represent the wavefunctions

ecuteps2 6.6 # Cut-off energy of the planewave set to represent the dielectric matrix

ppmfrq2 16.8 # Imaginary frequency where to calculate the screening

# Calculation of the Self-Energy matrix elements (GW corrections)

optdriver3 4 # Self-Energy calculation

getkss3 -2 # Obtain KSS file from dataset 1

getscr3 -1 # Obtain SCR file from previous dataset

nband3 200 # Bands to be used in the Self-Energy calculation

ecutwfn3 8 # Planewaves to be used to represent the wavefunctions

ecutsigx3 9 # Dimension of the G sum in Sigma_x

# (the dimension in Sigma_c is controlled by npweps)

nkptgw3 1 # number of k-point where to calculate the GW correction

kptgw3 # k-points

0.000 0.000 0.000

bdgw3 96 97 # calculate GW corrections for bands from 4 to 5

# Data common to the three different datasets

acell 3*18.852

ntypat 2

znucl 49 8

natom 40

natrd 40

spgroup 206

brvltt -1

typat 16*1 24*2

xred

0.25000000 0.25000000 0.25000000

0.25000000 0.75000000 0.75000000

0.75000000 0.25000000 0.75000000

0.25000000 0.25000000 0.75000000

...

...

...

...

kptopt 1

nshiftk 1

shiftk 0.5 0.5 0.5

ngkpt 4 4 4

# Use only symmorphic operations

symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)

ecut 16 # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure

nstep 1500 # Maximal number of SCF cycles

toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy

diemac 12.0 # Although this is not mandatory, it is worth to

# precondition the SCF cycle. The model dielectric

# function used as the standard preconditioner

# is described in the "dielng" input variable section.

# Here, we follow the prescription for bulk silicon.

Hi, Thank you for your reply. the input file is:

--------------------------------------------------------------------------------------------------------------------------

ndtset 3

# Definition of parameters for the calculation of the KSS file

nbandkss1 -1 # Number of bands in KSS file (-1 means the maximum possible)

nband1 100 # Number of (occ and empty) bands to be computed

istwfk1 10*1

# Calculation of the screening (epsilon^-1 matrix)

optdriver2 3 # Screening calculation

getkss2 -1 # Obtain KSS file from previous dataset

nband2 150 # Bands to be used in the screening calculation

ecutwfn2 5 # Cut-off energy of the planewave set to represent the wavefunctions

ecuteps2 6.6 # Cut-off energy of the planewave set to represent the dielectric matrix

ppmfrq2 16.8 # Imaginary frequency where to calculate the screening

# Calculation of the Self-Energy matrix elements (GW corrections)

optdriver3 4 # Self-Energy calculation

getkss3 -2 # Obtain KSS file from dataset 1

getscr3 -1 # Obtain SCR file from previous dataset

nband3 200 # Bands to be used in the Self-Energy calculation

ecutwfn3 8 # Planewaves to be used to represent the wavefunctions

ecutsigx3 9 # Dimension of the G sum in Sigma_x

# (the dimension in Sigma_c is controlled by npweps)

nkptgw3 1 # number of k-point where to calculate the GW correction

kptgw3 # k-points

0.000 0.000 0.000

bdgw3 96 97 # calculate GW corrections for bands from 4 to 5

# Data common to the three different datasets

acell 3*18.852

ntypat 2

znucl 49 8

natom 40

natrd 40

spgroup 206

brvltt -1

typat 16*1 24*2

xred

0.25000000 0.25000000 0.25000000

0.25000000 0.75000000 0.75000000

0.75000000 0.25000000 0.75000000

0.25000000 0.25000000 0.75000000

...

...

...

...

kptopt 1

nshiftk 1

shiftk 0.5 0.5 0.5

ngkpt 4 4 4

# Use only symmorphic operations

symmorphi 0

# Definition of the planewave basis set (at convergence 16 Rydberg 8 Hartree)

ecut 16 # Maximal kinetic energy cut-off, in Hartree

# Definition of the SCF procedure

nstep 1500 # Maximal number of SCF cycles

toldfe 1.0d-6 # Will stop when this tolerance is achieved on total energy

diemac 12.0 # Although this is not mandatory, it is worth to

# precondition the SCF cycle. The model dielectric

# function used as the standard preconditioner

# is described in the "dielng" input variable section.

# Here, we follow the prescription for bulk silicon.

### Re: error in gw

> istwfk1 10*1

is the problem, and trying to read into the next fields looking for data.

You have more than 10 k-points, so adjust the 10.

On most platforms you can use

istwfk *1

to tell the parser to fill all needed values with 1.

Matthieu

is the problem, and trying to read into the next fields looking for data.

You have more than 10 k-points, so adjust the 10.

On most platforms you can use

istwfk *1

to tell the parser to fill all needed values with 1.

Matthieu

Matthieu Verstraete

University of Liege, Belgium

University of Liege, Belgium

### Re: error in gw

Dear mverstra,

Hi,thank you for your reply.

When i let istwfk*1 in input fille then i have the following error.

----------------------------------------------------------------------------------------------------------

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp : ERROR -

When kssform==1 or 2, one cannot use pseudopotentials with

more than one projector per angular momentum channel.

Note that the ABINIT Troullier-Martins psps (pspcod=6),

are suitable for use with kssform==1 or 2.

Action : change kssform, nbandkss, or the problematic pseudopotential.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

leave_new : decision taken to exit ...

1

----------------------------------------------------------

thank you.

asadi.

Hi,thank you for your reply.

When i let istwfk*1 in input fille then i have the following error.

----------------------------------------------------------------------------------------------------------

chkinp: machine precision is 2.2204460492503131E-16

chkinp: Checking input parameters for consistency, jdtset= 1.

chkinp : ERROR -

When kssform==1 or 2, one cannot use pseudopotentials with

more than one projector per angular momentum channel.

Note that the ABINIT Troullier-Martins psps (pspcod=6),

are suitable for use with kssform==1 or 2.

Action : change kssform, nbandkss, or the problematic pseudopotential.

chkinp: Checking input parameters for consistency, jdtset= 2.

chkinp: Checking input parameters for consistency, jdtset= 3.

leave_new : decision taken to exit ...

1

----------------------------------------------------------

thank you.

asadi.

### Re: error in gw

Dear Asadi,

you are probably using an old version of the code.

Could you try the latest stable version available on the web site?

Moreover I suggest you use kssform=3 for generating the KSS file

instead of the direct diagonalization.

This topic has been already discussed in this forum.

An additional comment: the treatment of the optical limit (q-->0) of the

heads and of the wings of the dielectric matrix is not coded

when at least one of the NC pseudos has more than one projector per angular channel.

GW results in bulk systems should tend to the correct value when the

q-sampling of the BZ is increased as the contribution given by q=\Gamma will decrease.

On the other hand the optical spectra produced in the screening part might be affected

by important errors when multi-projector pseudopotentials are used.

Hope it helps,

Matteo

you are probably using an old version of the code.

Could you try the latest stable version available on the web site?

Moreover I suggest you use kssform=3 for generating the KSS file

instead of the direct diagonalization.

This topic has been already discussed in this forum.

An additional comment: the treatment of the optical limit (q-->0) of the

heads and of the wings of the dielectric matrix is not coded

when at least one of the NC pseudos has more than one projector per angular channel.

GW results in bulk systems should tend to the correct value when the

q-sampling of the BZ is increased as the contribution given by q=\Gamma will decrease.

On the other hand the optical spectra produced in the screening part might be affected

by important errors when multi-projector pseudopotentials are used.

Hope it helps,

Matteo

### Re: error in gw

Dear gonze,Matthieu and Matteo,

Thanks for your reply. That's helpful!

Best regards,

Asadi.

Thanks for your reply. That's helpful!

Best regards,

Asadi.